ACCESSION: MSBNK-NAIST-KNA00232
RECORD_TITLE: L-Valine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
COMMENT: [Spectral] L-Valine (exact mass = 117.07898) and Guanine (exact mass = 151.04941) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX". Additionally some of the peaks in this data contains dimers and other unidentified ions.

CH$NAME: L-Valine
CH$NAME: 2-Amino-3-methylbutyric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₁₁NO₂
CH$EXACT_MASS: 117.07898
CH$SMILES: CC(C)[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
CH$LINK: CAS 72-18-4
CH$LINK: CHEBI 16414
CH$LINK: KEGG C00183
CH$LINK: KNAPSACK C00001398
CH$LINK: NIKKAJI J9.179K
CH$LINK: PUBCHEM 3483
CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID40883233

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.466658 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 152.056488

PK$SPLASH: splash10-0uxr-0900000000-67a7784963ec75cecaa0
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
  110.034570 129823.703125 1
  117.714878 66477.593750 1
  117.960116 100103.671875 1
  118.019184 143426.718750 2
  118.021848 62693.222656 1
  118.044132 103408.507813 1
  118.063756 500835.281250 5
  118.065453 47669.148438 1
  118.066907 51799.503906 1
  118.067876 81252.742188 1
  118.069572 53596.074219 1
  118.070299 51854.460938 1
  118.071753 52596.933594 1
  118.074176 88325.093750 1
  118.075873 54462.531250 1
  118.076600 80039.281250 1
  118.077569 65128.582031 1
  118.078539 87362.265625 1
  118.079508 237612.500000 3
  118.080478 199635.828125 2
  118.081205 82844.367188 1
  118.081932 431336.906250 5
  118.082659 274681.468750 3
  118.084113 1006025.937500 11
  118.086052 86084680.000000 920
  118.087264 1802027.750000 19
  118.088476 847167.062500 9
  118.089930 448057.937500 5
  118.091385 195002.437500 2
  118.092354 247691.421875 3
  118.094293 49500.140625 1
  118.095263 79346.875000 1
  118.095990 86545.593750 1
  118.096960 52973.148438 1
  118.097687 50991.671875 1
  118.098414 93014.390625 1
  118.099626 52855.832031 1
  118.100839 52898.656250 1
  118.102293 65225.386719 1
  118.103990 62205.457031 1
  118.104717 63008.089844 1
  118.105687 50023.292969 1
  118.108354 503880.250000 5
  118.128237 104293.101563 1
  118.150309 65249.785156 1
  118.152977 150180.687500 2
  118.212190 114431.046875 1
  118.219959 47577.378906 1
  118.458984 72424.914063 1
  119.089303 4265325.000000 46
  119.091512 54889.609375 1
  120.089731 139187.640625 1
  128.044836 161643.031250 2
  135.029593 64585.800781 1
  136.061516 2286026.000000 24
  136.063015 47051.292969 1
  151.514010 75874.000000 1
  151.872551 96568.132813 1
  151.958493 134308.109375 1
  151.962739 67770.570313 1
  151.994943 98407.039063 1
  152.023971 483511.843750 5
  152.026450 52761.972656 1
  152.028574 52833.343750 1
  152.029990 72725.570313 1
  152.032115 52496.316406 1
  152.033177 49281.972656 1
  152.036364 49632.175781 1
  152.037780 51811.718750 1
  152.039197 86381.937500 1
  152.041321 64236.292969 1
  152.042738 87385.328125 1
  152.044154 58010.929688 1
  152.045571 93377.703125 1
  152.046987 242274.343750 3
  152.048049 187900.171875 2
  152.049466 103576.250000 1
  152.050528 409496.000000 4
  152.051591 308310.593750 3
  152.053716 852900.625000 9
  152.054424 795418.875000 8
  152.056549 93492152.000000 999
  152.058320 1215565.625000 13
  152.059737 878795.437500 9
  152.062216 404972.812500 4
  152.063987 207007.765625 2
  152.065404 236277.234375 3
  152.067529 76611.500000 1
  152.068237 56496.582031 1
  152.069654 86718.656250 1
  152.071071 99653.867188 1
  152.072488 67494.453125 1
  152.074613 92500.382813 1
  152.076030 54930.730469 1
  152.080281 65548.843750 1
  152.082406 67527.414063 1
  152.083823 69842.890625 1
  152.085240 54369.980469 1
  152.089137 479995.406250 5
  152.117838 103091.320313 1
  152.150091 52543.093750 1
  152.154345 152506.968750 2
  152.240881 106444.484375 1
  152.601651 78852.890625 1
  153.040204 1170577.875000 13
  153.053436 1080824.000000 12
  153.059516 4348002.000000 46
  153.061305 66571.703125 1
  154.059797 79011.539063 1
  167.055748 73599.570313 1
  171.148702 1070701.875000 11
  174.127150 230845.015625 2
  182.984328 66477.984375 1
  187.125577 107315.085938 1
  194.116962 122184.273438 1
  199.179842 76653.171875 1
  222.111688 57814.386719 1
  224.127351 77702.421875 1
  230.087079 53571.761719 1
  269.135358 3513026.000000 38
  270.138085 120894.476563 1
  287.109806 55514.902344 1
  303.014527 73652.382813 1
  303.089263 60666.488281 1
  303.098233 140477.296875 2
  303.100227 117794.304688 1
  303.106207 19209634.000000 205
  303.111191 194444.406250 2
  303.115178 127583.265625 1
  303.122156 63484.644531 1
  303.197929 69839.773438 1
  304.102420 231449.312500 2
  304.108430 1284399.250000 14
  391.282894 388437.031250 4
  391.288742 47605.671875 1
  392.286254 96613.367188 1
  436.339497 54282.078125 1
  454.153607 1631634.625000 17
  455.157064 111691.812500 1
  508.361001 510764.406250 5
  509.362702 116448.546875 1
  542.331901 77008.132813 1
  605.202491 49830.144531 1
  756.253297 887877.250000 9
  757.255995 196984.546875 2
//